(2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid

C22H27F3N2O4S2 — CID 118727511

IUPAC(2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2S2.C2HF3O2/c1-13-7-11-25-18(13)15(19-14(2)8-12-26-19)5-3-9-22-10-4-6-16(22)17(21)20(23)24;3-2(4,5)1(6)7/h5,7-8,11-12,16-17H,3-4,6,9-10,21H2,1-2H3,(H,23,24);(H,6,7)/t16-,17-;/m1./s1
InChIKeyFVHGKVCPIMIGJK-GBNZRNLASA-N
MW504.60 g/mol
LogP4.76
Rot. Bonds7

About (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid

(2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118727511) has the molecular formula C22H27F3N2O4S2 and a molecular weight of 504.60 g/mol. Its IUPAC name is (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118727511
Molecular FormulaC22H27F3N2O4S2
Molecular Weight504.60 g/mol
Exact Mass504.14
IUPAC Name(2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2S2.C2HF3O2/c1-13-7-11-25-18(13)15(19-14(2)8-12-26-19)5-3-9-22-10-4-6-16(22)17(21)20(23)24;3-2(4,5)1(6)7/h5,7-8,11-12,16-17H,3-4,6,9-10,21H2,1-2H3,(H,23,24);(H,6,7)/t16-,17-;/m1./s1
InChIKeyFVHGKVCPIMIGJK-GBNZRNLASA-N
XLogP4.76
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 118727511) is (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FVHGKVCPIMIGJK-GBNZRNLASA-N. The full InChI is InChI=1S/C20H26N2O2S2.C2HF3O2/c1-13-7-11-25-18(13)15(19-14(2)8-12-26-19)5-3-9-22-10-4-6-16(22)17(21)20(23)24;3-2(4,5)1(6)7/h5,7-8,11-12,16-17H,3-4,6,9-10,21H2,1-2H3,(H,23,24);(H,6,7)/t16-,17-;/m1./s1.
What are the key properties of (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
(2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 504.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118727511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).